Mrv1909 02082019492D          

 21 23  0  0  0  0            999 V2000
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   -2.4909   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    1.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -2.6885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.6885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
  5  7  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  8  2  0  0  0  0
 15 16  1  0  0  0  0
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  8 12  1  0  0  0  0
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  2 18  1  0  0  0  0
 11  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  9 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  3  0  0  0  0
M  END
> <DATABASE_ID>
DB06875

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C2C=C(C=C(C#N)C2=C1)C1=CC=C(O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H

> <INCHI_KEY>
NSSOSHDCWCMNDM-UHFFFAOYSA-N

> <FORMULA>
C17H10FNO2

> <MOLECULAR_WEIGHT>
279.2652

> <EXACT_MASS>
279.069556774

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13324037688134296

> <JCHEM_AVERAGE_POLARIZABILITY>
28.231239186557595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.001615415999999

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.665311836336922

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.928190042945662

> <JCHEM_PKA_STRONGEST_BASIC>
-6.21960360624078

> <JCHEM_POLAR_SURFACE_AREA>
64.25

> <JCHEM_REFRACTIVITY>
77.54420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ERB-196

$$$$